1,3-Di-p-tolylurea

Base Information

• Chemical Name: 1,3-Di-p-tolylurea
• CAS No.: 621-00-1
• Molecular Formula: C15H16 N2 O
• Molecular Weight: 240.305
• Hs Code.: 2924299090
• European Community (EC) Number: 210-664-5
• NSC Number: 104483,6799
• DSSTox Substance ID: DTXSID70211141
• Nikkaji Number: J32.112E
• Wikidata: Q69754396
• Mol file: 621-00-1.mol

Synonyms:1,3-Di-p-tolylurea;1,3-bis(4-methylphenyl)urea;621-00-1;4,4'-Ditolylurea;Urea, N,N'-bis(4-methylphenyl)-;EINECS 210-664-5;AI3-33149;Urea,N'-bis(4-methylphenyl)-;NSC6799;N,N'-di-(p-tolyl)urea;1,3-Bis(4-tolyl)urea;NCIOpen2_007178;n,n'-bis(4-methylphenyl)urea;SCHEMBL1275920;DTXSID70211141;NSC 6799;NSC-6799;CCG-54024;MFCD00087472;NSC104483;AKOS001022201;NSC 104483;NSC-104483;MS-10539;CS-0331612;F74584;SR-01000643146-1;Z44589974;F0034-0127

Chemical Property of 1,3-Di-p-tolylurea

Chemical Property:

• Melting Point: 265 °C
• Boiling Point: 298.6±29.0 °C(Predicted)
• PKA: 14.25±0.70(Predicted)
• Flash Point: 97oC
• PSA: 41.13000
• Density: 1.187±0.06 g/cm3(Predicted)
• LogP: 4.09340
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 240.126263138
• Heavy Atom Count: 18
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

4,4'-Ditolylurea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C

Technology Process of 1,3-Di-p-tolylurea

There total 122 articles about 1,3-Di-p-tolylurea which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

1-isothiocyanato-4-methylbenzene (622-59-3) → 1,3-di-p-tolylurea (621-00-1)

Guidance literature:

With copper(I) oxide; di-tert-butyl peroxide; tetrabutylammomium bromide; In water; at 110 ℃; for 15h; Schlenk technique; Sealed tube; Green chemistry;

DOI:10.1080/00397911.2021.2001017

Reference yield: 99.0%

carbon monoxide (201230-82-2) + p-toluidine (106-49-0,12221-03-3) → 1,3-di-p-tolylurea (621-00-1)

Guidance literature:

With oxygen; carbene-palladium complex; In N,N-dimethyl-formamide; at 150 ℃; for 1h; under 30003 Torr;

DOI:10.1002/hlca.200790152

Reference yield: 98.0%

p-Tolylisocyanate (622-58-2,374675-64-6) → 1,3-di-p-tolylurea (621-00-1)

Guidance literature:

With Trimethylsilanol; In acetonitrile; at 20 ℃; Green chemistry;

DOI:10.1080/00397911.2016.1205627

upstream raw materials:

N-(4-methylphenyl)formamide

p-tolylurea

N-4-methylphenyl isocyanodichloride

p-tolyl-carbamoyl fluoride

Downstream raw materials:

1,3-bis(4-tolyl)-1-nitrosourea

p-tolylurea

3-nitro-N-(p-tolyl)benzamide

di-p-tolylcarbodiimide

Refernces

• 1、 Chen, Ling,Dong, Yibo,Wu, Yangjie,Yang, Jinchen,Zhang, Jinli. "Di-tert-butyl peroxide (DTBP)-mediated synthesis of symmetrical N,N′-disubstituted urea/thiourea motifs from isothiocyanates in water". supporting information. . Retrieved 2021/12/01.
• 2、 Jin, Yi,Liu, Xiaoyu,Song, Xizhong,Yu, Wei. "Amide-assisted rearrangement of hydroxyarylformimidoyl chloride to diarylurea". supporting information. . Retrieved 2021/11/11.